N-[4-(furan-2-yl)phenyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 511983
• Molecular Formular: C25H22N4O3
• Molecular Mass: 426.46718
• Monoisotopic Mass: 426.16919058
• SMILES: N1(C(=O)c2cc3nccnc3cc2)CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccc2c(c1)nccn2)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C25H22N4O3/c30-24(28-20-8-5-17(6-9-20)23-4-2-14-32-23)19-3-1-13-29(16-19)25(31)18-7-10-21-22(15-18)27-12-11-26-21/h2,4-12,14-15,19H,1,3,13,16H2,(H,28,30)
• InChIKey: WOOMOFFUQSQDEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(furan-2-yl)phenyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(furan-2-yl)phenyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxamide
• Synonyms: N-[4-(2-furyl)phenyl]-1-(6-quinoxalinylcarbonyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.626046
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9678452
• LogD (pH = 7.4): 2.9678624
• Log P: 2.9678628
• Molar Refractivity: 120.3545 cm^3
• Polarizability: 47.824753 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.35
• LOG S: -6.34
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4